January 2022 Archives by subject

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Starting: Sat Jan 1 12:11:55 UTC 2022
Ending: Mon Jan 31 16:37:03 UTC 2022
Messages: 125

• [CP2K-user] [CP2K:16420] CP2K version 9.1 released   Ole Schütt
• [CP2K-user] [CP2K:16421] How to make sure my molecules stay in the initially given cell in a CP2K simulation?   Bence Baranyi
• [CP2K-user] [CP2K:16422] Cell Optimization of Platinum (Pt) with fcc (111) surface   GENG YUAN
• [CP2K-user] [CP2K:16423] How to make sure my molecules stay in the initially given cell in a CP2K simulation?   Thomas Kühne
• [CP2K-user] [CP2K:16423] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   GENG YUAN
• [CP2K-user] [CP2K:16423] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   Fabian Ducry
• [CP2K-user] [CP2K:16425] ELPA not working (toolchain build)   Nicholas Winner
• [CP2K-user] [CP2K:16426] Can CP2K perform geometry optimization or molecular dynamics for excited states?   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16426] Can CP2K perform geometry optimization or molecular dynamics for excited states?   Fabian Ducry
• [CP2K-user] [CP2K:16428] B97GRIMME vs B97_GRIMME   Thomas Kühne
• [CP2K-user] [CP2K:16428] Can CP2K perform geometry optimization or molecular dynamics for excited states?   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16430] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   GENG YUAN
• [CP2K-user] [CP2K:16430] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   Lucas Lodeiro
• [CP2K-user] [CP2K:16432] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   GENG YUAN
• [CP2K-user] [CP2K:16432] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   lorenzo briccolani
• [CP2K-user] [CP2K:16433] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16435] LibXC wrap error during cp2k compilation   mayank... at gmail.com
• [CP2K-user] [CP2K:16436] Re: Availability of cp2k docker image   'Rohit Dhariwal' via cp2k
• [CP2K-user] [CP2K:16437] Power Spectrum.Help! not zero at 0 cm-1   Kai
• [CP2K-user] [CP2K:16438] PERIODIC_EFIELD   Vit Jirasek
• [CP2K-user] [CP2K:16438] PERIODIC_EFIELD   Fabian Ducry
• [CP2K-user] [CP2K:16440] Re: LibXC wrap error during cp2k compilation   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:16441] ALL potentials for elements Rb-Rn   Daniil Ivanov
• [CP2K-user] [CP2K:16441] Power Spectrum.Help! not zero at 0 cm-1   Lucas Lodeiro
• [CP2K-user] [CP2K:16443] full cell optimization with fixed bond angle   shamimul Ahsan
• [CP2K-user] [CP2K:16444] how to set a current restart input in AIMD   Thomas Kühne
• [CP2K-user] [CP2K:16444] Power Spectrum.Help! not zero at 0 cm-1   Kai
• [CP2K-user] [CP2K:16445] ALL potentials for elements Rb-Rn   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16447] Re: Availability of cp2k docker image   Ole Schütt
• [CP2K-user] [CP2K:16448] energy minimisation for SCF convergence   Jonas Rutgers
• [CP2K-user] [CP2K:16448] energy minimisation for SCF convergence   Thomas Kühne
• [CP2K-user] [CP2K:16450] Re: LibXC wrap error during cp2k compilation   mayank... at gmail.com
• [CP2K-user] [CP2K:16451] PBC within QM/MM   Ludwig
• [CP2K-user] [CP2K:16452] How to calculate Cp of a molecule with MD   Κωνσταντίνος Μπ
• [CP2K-user] [CP2K:16453] Wavelet Solver Issues   Moe El
• [CP2K-user] [CP2K:16454] Re: PBC within QM/MM   Marcella Iannuzzi
• [CP2K-user] [CP2K:16455] Monoclinic_Gamma_AB   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16456] Restart MD simulation   Thorren Kirschbaum
• [CP2K-user] [CP2K:16456] Restart MD simulation   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16458] Siepmann-Sprik potential in CP2K   Manish Kumar
• [CP2K-user] [CP2K:16459] Re: Wavelet Solver Issues   Marcella Iannuzzi
• [CP2K-user] [CP2K:16459] Wavelet Solver Issues   Augustin Bussy
• [CP2K-user] [CP2K:16461] virial from Cp2K   rafal gorniak
• [CP2K-user] [CP2K:16462] Energy Fluctuations Without Convergence   timw... at hotmail.com
• [CP2K-user] [CP2K:16463] Energy Fluctuations Without Convergence   Thomas Kühne
• [CP2K-user] [CP2K:16463] Re: PBC within QM/MM   Ludwig
• [CP2K-user] [CP2K:16463] unit cell and spectral properties   Victor Volkov
• [CP2K-user] [CP2K:16464] Re: PBC within QM/MM   Marcella Iannuzzi
• [CP2K-user] [CP2K:16465] CPASSERT failed   ışılay öztürk
• [CP2K-user] [CP2K:16465] Delete files after installation   Tomasz Miernik
• [CP2K-user] [CP2K:16465] virial from Cp2K   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16466] Re: CPASSERT failed   Marcella Iannuzzi
• [CP2K-user] [CP2K:16467] MnO triclinic : SCF and optimization   Victor Volkov
• [CP2K-user] [CP2K:16467] Re: CPASSERT failed   ışılay öztürk
• [CP2K-user] [CP2K:16468] Energy Fluctuations Without Convergence   timw... at hotmail.com
• [CP2K-user] [CP2K:16468] please guide me to find the possible reasons for the producted unreasonable structure of ionic liquid using cp2k ab initio   z sh
• [CP2K-user] [CP2K:16469] Energy explosion when atom count increases with HFX. Issue with auxiliary basis sets?   Nicholas Winner
• [CP2K-user] [CP2K:16470] Energy explosion when atom count increases with HFX. Issue with auxiliary basis sets?   S Ling
• [CP2K-user] [CP2K:16470] Prevent Cell Geometry/Vectors From Changing   ASSIDUO Network
• [CP2K-user] [CP2K:16472] virial from Cp2K   rafal gorniak
• [CP2K-user] [CP2K:16473] About determination of orbital occupation change   Ghu TU
• [CP2K-user] [CP2K:16474] Energy Fluctuations Without Convergence   Thomas Kühne
• [CP2K-user] [CP2K:16474] Re: Prevent Cell Geometry/Vectors From Changing   fabia... at gmail.com
• [CP2K-user] [CP2K:16475] CP2K not converging   Thomas Kühne
• [CP2K-user] [CP2K:16477] Energy explosion when atom count increases with HFX. Issue with auxiliary basis sets?   Nicholas Winner
• [CP2K-user] [CP2K:16478] mismatch of Final Free energy and Total Energy plus electronic entropy term   robinz... at gmail.com
• [CP2K-user] [CP2K:16478] mismatch of total energy and final free energy for (TS->0)   robinz... at gmail.com
• [CP2K-user] [CP2K:16479] Orbital Density   Thorren Kirschbaum
• [CP2K-user] [CP2K:16480] Why are broken the structure of cation and anion of ionic liquid after equilibrium run?   z sh
• [CP2K-user] [CP2K:16481] Energy explosion when atom count increases with HFX. Issue with auxiliary basis sets?   S Ling
• [CP2K-user] [CP2K:16481] Re: Orbital Density   Thorren Kirschbaum
• [CP2K-user] [CP2K:16482] Orbital Density   Thomas Kühne
• [CP2K-user] [CP2K:16484] Orbital Density   Thorren Kirschbaum
• [CP2K-user] [CP2K:16485] Energy Fluctuations Without Convergence   Tim Wang
• [CP2K-user] [CP2K:16485] Orbital Density   Thorren Kirschbaum
• [CP2K-user] [CP2K:16487] error in check_diag:check of matrix diagonalization failed   wenjie zhou
• [CP2K-user] [CP2K:16488] NaCL: mult-unit-cell gives a deformation   Victor Volkov
• [CP2K-user] [CP2K:16489] Energy of solvated reaction - What methods?   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16490] IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16491] Re: Prevent Cell Geometry/Vectors From Changing   ASSIDUO Network
• [CP2K-user] [CP2K:16492] Re: NaCL: mult-unit-cell gives a deformation   fabia... at gmail.com
• [CP2K-user] [CP2K:16493] Re: IR spectm for NaCl under PBC   fabia... at gmail.com
• [CP2K-user] [CP2K:16494] Re: NaCL: mult-unit-cell gives a deformation   Victor Volkov
• [CP2K-user] [CP2K:16494] Re: Prevent Cell Geometry/Vectors From Changing   fabia... at gmail.com
• [CP2K-user] [CP2K:16495] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16497] WARNING in qs_scf.F:576 :: SCF run NOT converged   Moe El
• [CP2K-user] [CP2K:16498] Re: error in check_diag:check of matrix diagonalization failed   fabia... at gmail.com
• [CP2K-user] [CP2K:16499] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16499] Re: Prevent Cell Geometry/Vectors From Changing   ASSIDUO Network
• [CP2K-user] [CP2K:16501] how to print the total magnetization when KPOINTS were used?   Geng
• [CP2K-user] [CP2K:16501] Re: IR spectm for NaCl under PBC   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16502] out of memory- QM/MM   ışılay öztürk
• [CP2K-user] [CP2K:16503] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16505] Molecular Dynamics Input and "bash: ...: Permission denied" - reg.   Gowtham Babu
• [CP2K-user] [CP2K:16506] Wannier function centers   Thorren Kirschbaum
• [CP2K-user] [CP2K:16506] Wannier function centers   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16507] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16509] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization   Zac Smith
• [CP2K-user] [CP2K:16509] Concerns of LRC-μBOP and wPBEh   Haibei Huang
• [CP2K-user] [CP2K:16511] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization   Thomas Kühne
• [CP2K-user] [CP2K:16511] Re: IR spectm for NaCl under PBC   fabia... at gmail.com
• [CP2K-user] [CP2K:16512] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16514] Re: IR spectm for NaCl under PBC   fabia... at gmail.com
• [CP2K-user] [CP2K:16514] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16516] Re: PBC within QM/MM   Ludwig
• [CP2K-user] [CP2K:16517] Difficulties with Install & existing libraries   Sam Broderick
• [CP2K-user] [CP2K:16517] Difficulties with Install & existing libraries   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16518] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization   Victor Volkov
• [CP2K-user] [CP2K:16519] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16521] Re: IR spectm for NaCl under PBC   fabia... at gmail.com
• [CP2K-user] [CP2K:16521] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16523] Difficulties with Install & existing libraries   Sam Broderick
• [CP2K-user] [CP2K:16524] Frozen Atoms Still Moving NEB   ASSIDUO Network
• [CP2K-user] [CP2K:16525] how to preserve a bond during MD/OPT   Geng
• [CP2K-user] [CP2K:16526] Re: how to preserve a bond during MD/OPT   Marcella Iannuzzi
• [CP2K-user] [CP2K:16527] Difficulties with Install & existing libraries   Sam Broderick
• [CP2K-user] [CP2K:16527] Difficulties with Install & existing libraries   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16529] [CP2K]how to set two MAGNETIZATION in the two &KIND section   Zac Smith
• [CP2K-user] [CP2K:16530] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section   Nicholas Winner
• [CP2K-user] [CP2K:16531] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section   Zac Smith
• [CP2K-user] [CP2K:16531] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section   Nicholas Winner
• [CP2K-user] [CP2K:16533] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section   Zac Smith
• [CP2K-user] [CP2K:16534] [CP2K] applying DFTB method in CuFeO2 structure   Zac Smith
• [CP2K-user] [CP2K:16535] Re: USE RELAX_MULTIPLICITY has WARNING   subinadh... at gmail.com
• [CP2K-user] [CP2K:16536] CP2K scaling with Intel ONEAPI MPI + ethernet   Tat

Last message date: Mon Jan 31 16:37:03 UTC 2022
Archived on: Thu Mar 3 11:47:49 UTC 2022

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